NMPC 1611-α.-Copaene (70678558)
 OpenBabel01112407173D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.3301    0.9630   -0.7834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1483   -0.5543    0.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2293    0.9765    0.6951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3325   -0.4880   -0.8213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6207   -0.9754    0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8803    0.9379   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -0.3864   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.2040    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.5085   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    2.0924   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -0.7271    2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.3057   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -1.4488   -1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    0.7247    2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.3907    3.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.1748    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    1.6343    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.2048   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.0674    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    1.7759   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    1.0780   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -1.1049   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -0.2956   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    2.2500    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.9794    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    2.1161   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    3.0636   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    2.0020   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -1.2311    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    0.3440   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -1.6880   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.0090   -2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -2.3932   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.2812    2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.7559    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    1.2540    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -2.4579    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.2979    4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.9288    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4  1  1  6  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  2  1  6  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
70678558

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
312

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAwYIEAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,6S,7S,8S)-8-isopropyl-1,3-dimethyl-tricyclo[4.4.0.02,7]dec-3-ene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,6<I>S</I>,7<I>S</I>,8<I>S</I>)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.0<SUP>2,7</SUP>]dec-3-ene

>  <PUBCHEM_IUPAC_NAME>
(1S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,6S,7S,8S)-1,3-dimethyl-8-propan-2-yl-tricyclo[4.4.0.02,7]dec-3-ene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,6S,7S,8S)-8-isopropyl-1,3-dimethyl-tricyclo[4.4.0.02,7]dec-3-ene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VLXDPFLIRFYIME-XIQJJJERSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
204.187800766

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C3C1C2(CCC3C(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  10  5
2  16  6
3  17  6
4  9  3
5  11  6

$$$$
